N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

C31H35BrN6O7S — CID 139788582

IUPACN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)nc1OCCOc1ncc(Br)cn1
InChIInChI=1S/C31H35BrN6O7S/c1-31(2,3)21-9-11-23(12-10-21)46(39,40)37-27-26(45-25-8-6-5-7-24(25)41-4)28(36-29(35-27)38-13-15-42-16-14-38)43-17-18-44-30-33-19-22(32)20-34-30/h5-12,19-20H,13-18H2,1-4H3,(H,35,36,37)
InChIKeyDPNBIBYZLDWKKW-UHFFFAOYSA-N
MW715.63 g/mol
LogP5.22
Rot. Bonds12

About N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (PubChem CID 139788582) has the molecular formula C31H35BrN6O7S and a molecular weight of 715.63 g/mol. Its IUPAC name is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
PubChem CID139788582
Molecular FormulaC31H35BrN6O7S
Molecular Weight715.63 g/mol
Exact Mass714.15
IUPAC NameN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)nc1OCCOc1ncc(Br)cn1
InChIInChI=1S/C31H35BrN6O7S/c1-31(2,3)21-9-11-23(12-10-21)46(39,40)37-27-26(45-25-8-6-5-7-24(25)41-4)28(36-29(35-27)38-13-15-42-16-14-38)43-17-18-44-30-33-19-22(32)20-34-30/h5-12,19-20H,13-18H2,1-4H3,(H,35,36,37)
InChIKeyDPNBIBYZLDWKKW-UHFFFAOYSA-N
XLogP5.22
TPSA147.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.63
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]amino]acetic acid
CID 70195177
3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypropanamide
CID 57293595
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 19432649
3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]oxy-N-(2-propan-2-ylphenyl)propanamide
CID 54275622
2-[6-[(5-tert-butylthiophen-2-yl)sulfonylamino]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
CID 70207602
4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
CID 19689481
4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 18184263
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylsulfonylpyrimidin-4-yl]benzenesulfonamide
CID 18931061
CID 67849083
CID 67849083
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrochloride
CID 44514424
4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium
CID 44629287
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 139615672

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (CID 139788582) is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)nc1OCCOc1ncc(Br)cn1.
What is the InChIKey of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The InChIKey is DPNBIBYZLDWKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN6O7S/c1-31(2,3)21-9-11-23(12-10-21)46(39,40)37-27-26(45-25-8-6-5-7-24(25)41-4)28(36-29(35-27)38-13-15-42-16-14-38)43-17-18-44-30-33-19-22(32)20-34-30/h5-12,19-20H,13-18H2,1-4H3,(H,35,36,37).
What are the key properties of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide has a molecular weight of 715.63 g/mol, XLogP of 5.22, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 139788582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).